</aside>

Fresh compilation

To install RASPA2 on CCR using EasyBuild tool, you can follow below steps. For more information about EasyBuild and compilation, check out CCR EasyBuild page.

Normal log in to CCR login node and then SSH to the compile node:
```
ssh compile
```

Load necessary modules:

module load ccrsoft/2023.01
module load easybuild

Download EasyBuild RASPA2 recipe file below. Using this recipe file, you will install RASPA2 v2.0.47 using foss 2022a toolchain.

RASPA2-2.0.47-foss-2022a.eb
Upload this recipe file to your CCR folder using Xftp or other tool. Or you can directly create a file with name of “RASPA2-2.0.47-foss-2022a.eb” using VIM on CCR, copy and paste content here to that file.
Now let’s build it! EasyBuild will take care of everything.
```
eb RASPA2-2.0.47-foss-2022a.eb
```

It may take a while for EasyBuild to do the job. Once it is completed. The RASPA2 software will be ready by loading the new RASPA2 module. You should see your new module options when you run module spider raspa on your command line:

[kaihangs@vortex2:~]$ module spider raspa

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
  raspa2: raspa2/2.0.47
------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
    Description:
      RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials.

    You will need to load all module(s) on any one of the lines below before the "raspa2/2.0.47" module is available to load.

      gcc/11.3.0  openmpi/4.1.4
 
    Help:
      
      Description
      ===========
      RASPA is a software package for simulating adsorption and diffusion of
      molecules in flexible nanoporous materials.
      
      
      More information
      ================
       - Homepage: <https://iraspa.org/raspa/>

According to the instruction above, you have to load both gcc/11.3.0 and openmpi/4.1.4 first before raspa2/2.0.47 can be loaded:
```
module load gcc/11.3.0
module load openmpi/4.1.4
module load raspa2/2.0.47
```
🥳 Congratulations! Now you should be able to use RASPA2. Simply type simulate on the command line:
```
[kaihangs@vortex2:~]$ simulate
Error opening input-file 'simulation.input' (routine int LoadFile(char *path))
Segmentation fault
```
We have segmentation fault error here because we didn’t specify any simulation input files.
Now it’s time to run your first RASPA2 simulation!

<aside> 💡 EasyBuild will install your RASPA2 into system directory. If you want to find RASPA2 binary simulate , it is likely located at: /user/kaihangs/.local/easybuild/2023.01/software/avx512/MPI/gcc/11.3.0/openmpi/4.1.4/raspa2/2.0.47 . Remember to replace kaihangs with your CCR name.

</aside>

Re-compile Your Revised Code

If you revised RASPA2 code, you can still use EasyBuild to compile it. Simply comment out the source_urls and checksums in the recipe file, and then specify your tar.gz file (your modified code compressed in tarball) in the sources variable.